GENERAL INFO

Title: 000182894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1041.30256083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4882 -1.9906 -1.7463 3.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7015 -137.8654 -149.0956 3.8806 15.0414 2.7673

JOB |

Energies

Energy Value Units
SCF Done: -1041.30249752 Eh
Zero-point correction 0.435808 Eh
Thermal correction to Energy 0.462689 Eh
Thermal correction to Enthalpy 0.463634 Eh
Thermal correction to Gibbs Free Energy 0.374912 Eh
Sum of electronic and zero-point Energies -1040.866690 Eh
Sum of electronic and thermal Energies -1040.839808 Eh
Sum of electronic and thermal Enthalpies -1040.838864 Eh
Sum of electronic and thermal Free Energies -1040.927586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8448 -0.7536 -2.1308 3.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7364 -141.6802 -138.0848 -13.3850 -5.9120 3.1149

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